1-methylsulfonylpent-4-en-2-ol

C6H12O3S — CID 115601041

IUPAC1-methylsulfonylpent-4-en-2-ol
SMILESC=CCC(O)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-6(7)5-10(2,8)9/h3,6-7H,1,4-5H2,2H3
InChIKeyDYBDUHNFBJWWKI-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.03
Rot. Bonds4

About 1-methylsulfonylpent-4-en-2-ol

1-methylsulfonylpent-4-en-2-ol (PubChem CID 115601041) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-methylsulfonylpent-4-en-2-ol.

Molecular Properties

Compound Name1-methylsulfonylpent-4-en-2-ol
PubChem CID115601041
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-methylsulfonylpent-4-en-2-ol
SMILESC=CCC(O)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-6(7)5-10(2,8)9/h3,6-7H,1,4-5H2,2H3
InChIKeyDYBDUHNFBJWWKI-UHFFFAOYSA-N
XLogP-0.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpent-4-en-2-ol?
The IUPAC name of 1-methylsulfonylpent-4-en-2-ol (CID 115601041) is 1-methylsulfonylpent-4-en-2-ol.
What is the SMILES notation for 1-methylsulfonylpent-4-en-2-ol?
The canonical SMILES for 1-methylsulfonylpent-4-en-2-ol is C=CCC(O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylpent-4-en-2-ol?
The InChIKey is DYBDUHNFBJWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-6(7)5-10(2,8)9/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 1-methylsulfonylpent-4-en-2-ol?
1-methylsulfonylpent-4-en-2-ol has a molecular weight of 164.23 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpent-4-en-2-ol is sourced from PubChem (CID 115601041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).